(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide

C31H36N6O5 — CID 102315829

IUPAC(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H36N6O5/c32-24(16-21-10-4-1-5-11-21)30(41)34-19-28(39)37-26(18-23-14-8-3-9-15-23)31(42)35-20-27(38)36-25(29(33)40)17-22-12-6-2-7-13-22/h1-15,24-26H,16-20,32H2,(H2,33,40)(H,34,41)(H,35,42)(H,36,38)(H,37,39)/t24-,25-,26-/m0/s1
InChIKeyJBLFDDZPDMJPIM-GSDHBNRESA-N
MW572.67 g/mol
LogP-0.27
Rot. Bonds15

About (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 102315829) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
PubChem CID102315829
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Name(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H36N6O5/c32-24(16-21-10-4-1-5-11-21)30(41)34-19-28(39)37-26(18-23-14-8-3-9-15-23)31(42)35-20-27(38)36-25(29(33)40)17-22-12-6-2-7-13-22/h1-15,24-26H,16-20,32H2,(H2,33,40)(H,34,41)(H,35,42)(H,36,38)(H,37,39)/t24-,25-,26-/m0/s1
InChIKeyJBLFDDZPDMJPIM-GSDHBNRESA-N
XLogP-0.27
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 131711032
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
(2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
CID 143774502
2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 75587705
benzyl 2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 175827352
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide (CID 102315829) is (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is JBLFDDZPDMJPIM-GSDHBNRESA-N. The full InChI is InChI=1S/C31H36N6O5/c32-24(16-21-10-4-1-5-11-21)30(41)34-19-28(39)37-26(18-23-14-8-3-9-15-23)31(42)35-20-27(38)36-25(29(33)40)17-22-12-6-2-7-13-22/h1-15,24-26H,16-20,32H2,(H2,33,40)(H,34,41)(H,35,42)(H,36,38)(H,37,39)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 572.67 g/mol, XLogP of -0.27, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 102315829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).